Grid-enabled high throughput in-silico screening against influenza A neuraminidase

• Main Authors: Lee, H.-C., Salzemann, J., Jacq, N., Ho, L.-Y., Chen, H.-Y., Breton, Vincent, Merelli, I., Milanesi, L., C. Lin, S., Wu, Y.-T.
• Other Authors: Laboratoire de Physique Corpusculaire - Clermont-Ferrand (LPC), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)
• Format: Conference Object
• Language: English
• Published: HAL CCSD 2006
• Subjects: Grid computing; biological databases; grid services; web services; [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM]; [INFO.INFO-DC]Computer Science [cs]/Distributed; Parallel; and Cluster Computing [cs.DC]; Avian flu
• Online Access: https://hal.in2p3.fr/in2p3-00114348; https://hal.in2p3.fr/in2p3-00114348/document; https://hal.in2p3.fr/in2p3-00114348/file/Nettab2.pdf

PCSV, présenté par H.-C. Lee, à paraître dans les proceedings Encouraged by the success of first EGEE biomedical data challenge against malaria[1], the second data challenge was kicked off in April, 2006, fighting against avian flu. In the paper, we demonstrated how to adopt a world-wide deployed Grid infrastructure to efficiently produce a large scale virtual screening to speed up the drug design process. The 6-weeks activity of molecular docking on the Grid has covered over 100 years of computing power required for discovering new drug for avian flu. Around 600 Gigabytes of output has also been produced and archived on the Grid for further biological analysis and test.